BioLiP

PDB

BioLiP

PDB CCD ID:

11U

Number of entries in BioLiP:

Chemical formula:

C21 H31 N5 O2

InChI:

InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1

InChIKey:

RYKFVFFOIYLADT-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)\N
CACTVS 3.385	NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCC3)cc1
ACDLabs 12.01	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCC2)CCC3
OpenEye OEToolkits 1.7.5	c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCC3)C(=N)N
CACTVS 3.385	NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)cc1

Name:

(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide;
(2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide

DrugBank:

DB06850

ZINC:

ZINC000039035255

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).